REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jdm_7_A DATA FIRST_RESID 1 DATA SEQUENCE MGINTRELFL NFTIVLITVI LMWLLVRSYQ Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 G N 2.192 110.991 108.800 -0.000 0.000 2.495 2 G HA2 0.368 4.330 3.960 0.003 0.000 0.318 2 G HA3 0.368 4.326 3.960 -0.003 0.000 0.318 2 G C -1.381 173.525 174.900 0.011 0.000 1.257 2 G CA 0.376 45.477 45.100 0.002 0.000 0.962 2 G HN -0.049 8.240 8.290 -0.001 0.000 0.483 3 I N -1.041 119.539 120.570 0.017 0.000 3.395 3 I HA 0.184 4.375 4.170 0.035 0.000 0.318 3 I C -0.478 175.659 176.117 0.034 0.000 1.262 3 I CA -1.736 59.581 61.300 0.028 0.000 0.910 3 I CB 2.349 40.362 38.000 0.023 0.000 1.329 3 I HN -0.482 7.737 8.210 0.015 0.000 0.485 4 N N -0.125 118.599 118.700 0.040 0.000 3.540 4 N HA -0.333 4.431 4.740 0.040 0.000 0.224 4 N C -0.455 175.089 175.510 0.057 0.000 0.162 4 N CA 1.950 55.024 53.050 0.041 0.000 3.550 4 N CB -0.827 37.677 38.487 0.028 0.000 1.144 4 N HN 0.445 8.849 8.380 0.040 0.000 0.272 5 T N 0.584 115.170 114.554 0.053 0.000 2.871 5 T HA -0.104 4.285 4.350 0.065 0.000 0.296 5 T C -0.048 174.723 174.700 0.118 0.000 0.998 5 T CA 1.728 63.869 62.100 0.067 0.000 1.162 5 T CB 0.063 68.957 68.868 0.043 0.000 0.947 5 T HN 0.207 8.431 8.240 0.039 0.040 0.536 6 R N 2.275 122.881 120.500 0.177 0.000 2.113 6 R HA -0.011 4.591 4.340 0.437 0.000 0.031 6 R C -0.690 175.817 176.300 0.345 0.000 0.819 6 R CA -0.112 56.205 56.100 0.362 0.000 3.350 6 R CB -0.143 30.372 30.300 0.360 0.000 0.923 6 R HN -0.088 8.267 8.270 0.142 0.000 0.559 7 E N 2.313 122.614 120.200 0.168 0.000 3.708 7 E HA -0.405 3.990 4.350 0.074 0.000 0.258 7 E C -0.035 176.573 176.600 0.012 0.000 1.518 7 E CA 1.482 57.957 56.400 0.124 0.000 2.318 7 E CB -1.115 28.705 29.700 0.200 0.000 2.071 7 E HN 0.055 8.497 8.360 0.136 0.000 0.451 8 L N 0.731 122.017 121.223 0.104 0.000 2.955 8 L HA 0.132 4.235 4.340 -0.395 0.000 0.238 8 L C -0.098 176.720 176.870 -0.087 0.000 1.359 8 L CA -0.391 54.327 54.840 -0.204 0.000 1.214 8 L CB -2.166 39.666 42.059 -0.378 0.000 1.600 8 L HN 0.247 8.680 8.230 0.338 0.000 0.442 9 F N 0.257 120.373 119.950 0.278 0.000 2.225 9 F HA -0.410 4.446 4.527 0.548 0.000 0.302 9 F C 0.580 176.477 175.800 0.161 0.000 1.068 9 F CA 2.188 60.372 58.000 0.306 0.000 1.327 9 F CB -1.302 37.793 39.000 0.159 0.000 1.043 9 F HN -0.253 7.881 8.300 -0.116 0.096 0.506 10 L N 1.073 122.276 121.223 -0.033 0.000 1.943 10 L HA -0.418 4.119 4.340 0.328 0.000 0.215 10 L C 1.534 178.389 176.870 -0.024 0.000 1.074 10 L CA 3.513 58.382 54.840 0.049 0.000 0.759 10 L CB -0.491 41.459 42.059 -0.183 0.000 0.888 10 L HN -0.077 7.671 8.230 -0.735 0.041 0.433 11 N N -2.107 116.450 118.700 -0.237 0.000 2.272 11 N HA -0.359 4.284 4.740 -0.162 0.000 0.185 11 N C 2.694 178.066 175.510 -0.230 0.000 1.014 11 N CA 3.144 56.021 53.050 -0.289 0.000 0.870 11 N CB -0.534 37.675 38.487 -0.463 0.000 0.975 11 N HN -0.359 7.819 8.380 -0.336 0.000 0.433 12 F N 0.134 120.106 119.950 0.036 0.000 2.059 12 F HA -0.055 4.489 4.527 0.028 0.000 0.289 12 F C 1.766 177.603 175.800 0.062 0.000 1.128 12 F CA 3.349 61.377 58.000 0.047 0.000 1.181 12 F CB -0.633 38.403 39.000 0.061 0.000 1.012 12 F HN -0.323 7.716 8.300 -0.232 0.122 0.473 13 T N 1.668 116.407 114.554 0.308 0.000 2.848 13 T HA -0.415 4.036 4.350 0.169 0.000 0.269 13 T C 2.304 177.085 174.700 0.135 0.000 1.081 13 T CA 4.242 66.460 62.100 0.196 0.000 1.125 13 T CB -0.651 68.334 68.868 0.195 0.000 0.848 13 T HN 0.230 8.605 8.240 0.398 0.103 0.503 14 I N 1.123 121.762 120.570 0.115 0.000 2.490 14 I HA -0.202 4.014 4.170 0.077 0.000 0.234 14 I C 0.330 176.486 176.117 0.065 0.000 1.066 14 I CA 3.151 64.496 61.300 0.075 0.000 1.405 14 I CB 0.224 38.252 38.000 0.046 0.000 1.191 14 I HN -0.398 7.830 8.210 0.121 0.055 0.433 15 V N 0.194 120.137 119.914 0.049 0.000 2.428 15 V HA -0.488 3.651 4.120 0.032 0.000 0.255 15 V C 2.449 178.581 176.094 0.064 0.000 1.080 15 V CA 4.288 66.614 62.300 0.044 0.000 1.083 15 V CB -0.856 30.984 31.823 0.029 0.000 0.665 15 V HN -0.489 7.720 8.190 0.031 0.000 0.461 16 L N -1.509 119.768 121.223 0.091 0.000 2.062 16 L HA -0.114 4.262 4.340 0.060 0.000 0.202 16 L C 1.959 178.870 176.870 0.067 0.000 1.079 16 L CA 2.963 57.850 54.840 0.079 0.000 0.755 16 L CB -1.214 40.904 42.059 0.098 0.000 0.913 16 L HN 0.414 8.677 8.230 0.113 0.035 0.445 17 I N -1.822 118.794 120.570 0.077 0.000 2.850 17 I HA -0.386 3.828 4.170 0.073 0.000 0.266 17 I C 2.367 178.532 176.117 0.080 0.000 1.257 17 I CA 2.541 63.887 61.300 0.076 0.000 1.465 17 I CB -0.815 37.229 38.000 0.074 0.000 1.091 17 I HN -0.572 7.588 8.210 0.089 0.103 0.467 18 T N 2.428 117.026 114.554 0.073 0.000 2.852 18 T HA -0.226 4.169 4.350 0.076 0.000 0.256 18 T C 1.829 176.575 174.700 0.076 0.000 1.038 18 T CA 4.841 66.983 62.100 0.070 0.000 1.141 18 T CB 0.050 68.951 68.868 0.054 0.000 0.869 18 T HN 0.540 8.748 8.240 0.070 0.075 0.439 19 V N 1.975 121.929 119.914 0.066 0.000 2.255 19 V HA -0.428 3.732 4.120 0.068 0.000 0.247 19 V C 1.976 178.141 176.094 0.118 0.000 1.051 19 V CA 4.506 66.846 62.300 0.067 0.000 1.018 19 V CB -0.408 31.431 31.823 0.027 0.000 0.641 19 V HN -0.676 7.549 8.190 0.058 0.000 0.445 20 I N -4.815 115.822 120.570 0.111 0.000 2.179 20 I HA -0.519 3.804 4.170 0.254 0.000 0.242 20 I C 1.315 177.591 176.117 0.265 0.000 1.088 20 I CA 3.371 64.793 61.300 0.203 0.000 1.357 20 I CB -0.592 37.492 38.000 0.139 0.000 1.051 20 I HN -0.631 7.624 8.210 0.074 0.000 0.409 21 L N 0.119 121.444 121.223 0.171 0.000 2.051 21 L HA -0.497 3.930 4.340 0.146 0.000 0.214 21 L C 2.062 179.021 176.870 0.148 0.000 1.076 21 L CA 3.161 58.089 54.840 0.147 0.000 0.758 21 L CB -0.045 42.083 42.059 0.115 0.000 0.890 21 L HN -0.734 7.577 8.230 0.136 0.000 0.433 22 M N -4.740 114.947 119.600 0.144 0.000 2.492 22 M HA -0.259 4.272 4.480 0.085 0.000 0.262 22 M C 2.068 178.467 176.300 0.166 0.000 1.090 22 M CA 2.960 58.330 55.300 0.117 0.000 1.110 22 M CB -0.253 32.396 32.600 0.082 0.000 1.407 22 M HN -0.211 8.159 8.290 0.140 0.004 0.470 23 W N 1.688 123.002 121.300 0.022 0.000 2.467 23 W HA -0.268 4.400 4.660 0.014 0.000 0.275 23 W C 0.434 176.967 176.519 0.023 0.000 1.239 23 W CA 3.558 60.915 57.345 0.019 0.000 1.266 23 W CB 0.510 29.981 29.460 0.018 0.000 1.112 23 W HN -0.035 8.153 8.180 0.347 0.201 0.576 24 L N -6.903 114.303 121.223 -0.029 0.000 2.672 24 L HA 0.356 4.454 4.340 -0.403 0.000 0.236 24 L C 0.125 176.960 176.870 -0.058 0.000 1.092 24 L CA 1.178 55.907 54.840 -0.184 0.000 0.887 24 L CB -0.110 41.873 42.059 -0.127 0.000 1.168 24 L HN -0.644 7.641 8.230 0.138 0.028 0.502 25 L N -2.587 118.655 121.223 0.032 0.000 2.529 25 L HA 0.064 4.508 4.340 0.086 -0.052 0.223 25 L C 1.269 178.188 176.870 0.080 0.000 1.113 25 L CA 1.587 56.480 54.840 0.087 0.000 0.861 25 L CB 0.216 42.368 42.059 0.156 0.000 1.012 25 L HN -0.118 8.149 8.230 0.062 0.000 0.461 26 V N -1.845 118.086 119.914 0.029 0.000 3.263 26 V HA -0.153 3.989 4.120 0.037 0.000 0.248 26 V C 0.812 176.896 176.094 -0.017 0.000 1.145 26 V CA 1.984 64.294 62.300 0.017 0.000 1.107 26 V CB 0.069 31.900 31.823 0.014 0.000 0.797 26 V HN -0.502 7.652 8.190 0.014 0.044 0.467 27 R N -0.860 119.592 120.500 -0.080 0.000 2.316 27 R HA -0.244 4.030 4.340 -0.111 0.000 0.232 27 R C 0.143 176.367 176.300 -0.126 0.000 1.137 27 R CA 1.970 57.987 56.100 -0.138 0.000 1.012 27 R CB -0.697 29.436 30.300 -0.277 0.000 0.859 27 R HN 0.205 8.417 8.270 -0.097 0.000 0.474 28 S N -2.166 113.486 115.700 -0.081 0.000 3.316 28 S HA -0.057 4.252 4.470 -0.268 0.000 0.174 28 S C -0.939 173.638 174.600 -0.039 0.000 0.734 28 S CA 0.177 58.283 58.200 -0.157 0.000 0.861 28 S CB 1.413 64.549 63.200 -0.106 0.000 1.009 28 S HN -0.110 8.112 8.310 -0.024 0.073 0.728 29 Y N -2.985 117.320 120.300 0.009 0.000 3.252 29 Y HA 0.226 4.797 4.550 0.034 0.000 0.206 29 Y C -2.488 173.455 175.900 0.073 0.000 0.712 29 Y CA -0.937 57.183 58.100 0.034 0.000 1.137 29 Y CB -1.739 36.734 38.460 0.021 0.000 1.131 29 Y HN -0.365 8.143 8.280 0.381 0.000 0.529 30 Q N -0.867 119.114 119.800 0.301 0.000 2.646 30 Q HA 0.201 4.682 4.340 0.234 0.000 0.260 30 Q C -3.096 173.080 176.000 0.293 0.000 0.975 30 Q CA -0.190 55.748 55.803 0.224 0.000 0.936 30 Q CB 2.098 30.889 28.738 0.088 0.000 1.591 30 Q HN -0.232 8.206 8.270 0.280 0.000 0.412 31 Y N 0.000 120.311 120.300 0.019 0.000 2.660 31 Y HA 0.000 4.566 4.550 0.027 0.000 0.201 31 Y CA 0.000 58.113 58.100 0.021 0.000 1.940 31 Y CB 0.000 38.475 38.460 0.026 0.000 1.050 31 Y HN 0.000 8.366 8.280 0.143 0.000 0.758